Computational investigation of ionic liquids
Date
2017
Authors
Journal Title
Journal ISSN
Volume Title
Publisher
Tartu Ülikool
Abstract
Ionic liquids have been extensively studied over the past few decades to take advantage of
their fine-tunable physicochemical properties. Due to the high cost of synthesis as well as
a large number of ion combinations, it is beneficial to investigate them using computational
chemistry methods. At the same time, it is also challenging to find a suitable computational
approach that captures the whole variety of different types of interactions present in ionic
liquids. In this work, we have compared the performance of PBE, M06-L, SCAN, SCAN0,
and B2PLYP density functionals when describing ionic liquids. DLPNO-CCSD(T) method
extrapolated to the complete basis set limit is used as a reference. In addition,we have constructed
a density functional theory-based model to evaluate the electrochemical stability and viscosity
of ionic liquids. This simple yet efficient model correlates the macroscopic properties to our
computational results.
Description
Keywords
ionic liquids, quantum chemistry, computational chemistry, density functional theory, high-throughput computation, electrochemical stability, viscosity